4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide

C28H44F2N6OS — CID 143204144

IUPAC4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(SN(C)c2ccc3c(c2)nc(C(C)(C)C)n3CCC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C28H44F2N6OS/c1-20(2)31-26(37)34-15-17-35(18-16-34)38-33(6)22-7-8-24-23(19-22)32-25(27(3,4)5)36(24)14-11-21-9-12-28(29,30)13-10-21/h7-8,19-21H,9-18H2,1-6H3,(H,31,37)
InChIKeyXDMDUQKIRQIGNC-UHFFFAOYSA-N
MW550.76 g/mol
LogP6.28
Rot. Bonds7

About 4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide

4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 143204144) has the molecular formula C28H44F2N6OS and a molecular weight of 550.76 g/mol. Its IUPAC name is 4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID143204144
Molecular FormulaC28H44F2N6OS
Molecular Weight550.76 g/mol
Exact Mass550.33
IUPAC Name4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(SN(C)c2ccc3c(c2)nc(C(C)(C)C)n3CCC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C28H44F2N6OS/c1-20(2)31-26(37)34-15-17-35(18-16-34)38-33(6)22-7-8-24-23(19-22)32-25(27(3,4)5)36(24)14-11-21-9-12-28(29,30)13-10-21/h7-8,19-21H,9-18H2,1-6H3,(H,31,37)
InChIKeyXDMDUQKIRQIGNC-UHFFFAOYSA-N
XLogP6.28
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide
CID 143204276
tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate
CID 143204227
2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine
CID 143204235
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine
CID 143204179
[4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 143204176
1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one
CID 143204196
2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204263
2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane
CID 143204262
4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
CID 11692587
[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone
CID 163923547
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide
CID 162582514
2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate
CID 143204199

Frequently Asked Questions

What is the IUPAC name of 4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide (CID 143204144) is 4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(SN(C)c2ccc3c(c2)nc(C(C)(C)C)n3CCC2CCC(F)(F)CC2)CC1.
What is the InChIKey of 4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is XDMDUQKIRQIGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F2N6OS/c1-20(2)31-26(37)34-15-17-35(18-16-34)38-33(6)22-7-8-24-23(19-22)32-25(27(3,4)5)36(24)14-11-21-9-12-28(29,30)13-10-21/h7-8,19-21H,9-18H2,1-6H3,(H,31,37).
What are the key properties of 4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide?
4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 550.76 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 143204144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).